4-oxo-3,4-dihydroquinazoline-6-carboxylic acid

• ChemBase ID: 289611
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: O=C(c1cc2c(=O)[nH]cnc2cc1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C9H6N2O3/c12-8-6-3-5(9(13)14)1-2-7(6)10-4-11-8/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: WARFZQDQEUGANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-6-carboxylic acid
• IUPAC Traditional name: 4-oxo-3H-quinazoline-6-carboxylic acid
• Synonyms: 4-Oxo-3,4,4a,8a-tetrahydroquinazoline-6-carboxylic acid

Database IDs

• CAS Number: 1194374-07-6
• MDL Number: MFCD09878505
• PubChem SID: 180675142
• PubChem CID: 22609773

CALCULATED PROPERTIES

• Molar Refractivity: 50.1556 cm^3
• Polarizability: 17.407228 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.9462783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1943072
• LogD (pH = 7.4): -2.815609
• Log P: 0.27990305

PROPERTIES

Product Information

• Purity: 95+%